3-(4,4-difluorocyclohexyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide

C28H30F2N6OS — CID 157073485

IUPAC3-(4,4-difluorocyclohexyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
SMILESCNC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(-c3c(C)ccc4cc(-c5cnc(C)s5)ncc34)c2C1
InChIInChI=1S/C28H30F2N6OS/c1-16-4-5-19-12-21(23-14-32-17(2)38-23)33-13-20(19)24(16)25-22-15-35(27(37)31-3)10-11-36(22)26(34-25)18-6-8-28(29,30)9-7-18/h4-5,12-14,18H,6-11,15H2,1-3H3,(H,31,37)
InChIKeyZXVFVKACEZHXCK-UHFFFAOYSA-N
MW536.65 g/mol
LogP6.29
Rot. Bonds3

About 3-(4,4-difluorocyclohexyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide

3-(4,4-difluorocyclohexyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide (PubChem CID 157073485) has the molecular formula C28H30F2N6OS and a molecular weight of 536.65 g/mol. Its IUPAC name is 3-(4,4-difluorocyclohexyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name3-(4,4-difluorocyclohexyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
PubChem CID157073485
Molecular FormulaC28H30F2N6OS
Molecular Weight536.65 g/mol
Exact Mass536.22
IUPAC Name3-(4,4-difluorocyclohexyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
SMILESCNC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(-c3c(C)ccc4cc(-c5cnc(C)s5)ncc34)c2C1
InChIInChI=1S/C28H30F2N6OS/c1-16-4-5-19-12-21(23-14-32-17(2)38-23)33-13-20(19)24(16)25-22-15-35(27(37)31-3)10-11-36(22)26(34-25)18-6-8-28(29,30)9-7-18/h4-5,12-14,18H,6-11,15H2,1-3H3,(H,31,37)
InChIKeyZXVFVKACEZHXCK-UHFFFAOYSA-N
XLogP6.29
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-quinolin-8-ylethanone
CID 117739351
({3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}methyl)urea
CID 25093445
(2-{3-[12-Methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl}ethyl)urea
CID 25093450
N-((6S,9R)-6-(2,3-difluorophenyl)-3-(thiazol-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl)-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11721278
6-{4-[4-(4-Fluoro-3-trifluoromethyl-phenyl)-1-methyl-1H-imidazol-2-yl]-piperidin-1-yl}-5-(2-methyl-thiazol-5-yl)-pyrimidin-4-ylamine
CID 89445432
1-[3-[7-(4,5,6,7-Tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44546843
N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 138585708
US11058688, Example 89
CID 139530385
US11058688, Example 93
CID 139530491
US10899769, Example 37a
CID 139571043
N-[2-[(4-fluorophenyl)methyl-[(4-pyridin-3-ylphenyl)methyl]amino]-1,3-thiazol-5-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 57510387
US10030016, Example 384
CID 68161166

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluorocyclohexyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The IUPAC name of 3-(4,4-difluorocyclohexyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide (CID 157073485) is 3-(4,4-difluorocyclohexyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide.
What is the SMILES notation for 3-(4,4-difluorocyclohexyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The canonical SMILES for 3-(4,4-difluorocyclohexyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide is CNC(=O)N1CCn2c(C3CCC(F)(F)CC3)nc(-c3c(C)ccc4cc(-c5cnc(C)s5)ncc34)c2C1.
What is the InChIKey of 3-(4,4-difluorocyclohexyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The InChIKey is ZXVFVKACEZHXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6OS/c1-16-4-5-19-12-21(23-14-32-17(2)38-23)33-13-20(19)24(16)25-22-15-35(27(37)31-3)10-11-36(22)26(34-25)18-6-8-28(29,30)9-7-18/h4-5,12-14,18H,6-11,15H2,1-3H3,(H,31,37).
What are the key properties of 3-(4,4-difluorocyclohexyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
3-(4,4-difluorocyclohexyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide has a molecular weight of 536.65 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluorocyclohexyl)-N-methyl-1-[7-methyl-3-(2-methyl-1,3-thiazol-5-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide is sourced from PubChem (CID 157073485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).